3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid

C17H11N3O5 — CID 124552077

IUPAC3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H11N3O5/c18-10-13(8-11-4-6-15(7-5-11)20(24)25)16(21)19-14-3-1-2-12(9-14)17(22)23/h1-9H,(H,19,21)(H,22,23)/b13-8-
InChIKeyGCFMMFTZZIKHGC-JYRVWZFOSA-N
MW337.29 g/mol
LogP2.84
Rot. Bonds5

About 3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid

3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 124552077) has the molecular formula C17H11N3O5 and a molecular weight of 337.29 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID124552077
Molecular FormulaC17H11N3O5
Molecular Weight337.29 g/mol
Exact Mass337.07
IUPAC Name3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C17H11N3O5/c18-10-13(8-11-4-6-15(7-5-11)20(24)25)16(21)19-14-3-1-2-12(9-14)17(22)23/h1-9H,(H,19,21)(H,22,23)/b13-8-
InChIKeyGCFMMFTZZIKHGC-JYRVWZFOSA-N
XLogP2.84
TPSA133.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[(Z)-2-cyano-3-(4-nitroanilino)-3-oxoprop-1-enyl]amino]benzoic acid
CID 108852863
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713580
3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 3488338
3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 124550712
3-[[2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 4304323
(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1271874
3-[[2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 3921297
2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2866105
2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134707
3-[[2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 4006884
3-[[(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 124550728
3-[[2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 1362213

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid (CID 124552077) is 3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid is N#C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is GCFMMFTZZIKHGC-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H11N3O5/c18-10-13(8-11-4-6-15(7-5-11)20(24)25)16(21)19-14-3-1-2-12(9-14)17(22)23/h1-9H,(H,19,21)(H,22,23)/b13-8-.
What are the key properties of 3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 337.29 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 124552077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).